(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide

C24H32N4O3 — CID 44567796

IUPAC(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1
InChIInChI=1S/C24H32N4O3/c1-17(2)25-24(29)19(4)23-13-12-22(31-23)15-18(3)28-16-20(26-27-28)9-8-14-30-21-10-6-5-7-11-21/h5-7,10-11,16-19,22-23H,12-15H2,1-4H3,(H,25,29)/t18-,19-,22+,23-/m1/s1
InChIKeyIQRNMDBUNQILDK-PJIZGREPSA-N
MW424.55 g/mol
LogP3.37
Rot. Bonds8

About (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide

(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide (PubChem CID 44567796) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
PubChem CID44567796
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1
InChIInChI=1S/C24H32N4O3/c1-17(2)25-24(29)19(4)23-13-12-22(31-23)15-18(3)28-16-20(26-27-28)9-8-14-30-21-10-6-5-7-11-21/h5-7,10-11,16-19,22-23H,12-15H2,1-4H3,(H,25,29)/t18-,19-,22+,23-/m1/s1
InChIKeyIQRNMDBUNQILDK-PJIZGREPSA-N
XLogP3.37
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide (CID 44567796) is (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCOc3ccccc3)nn2)O1.
What is the InChIKey of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
The InChIKey is IQRNMDBUNQILDK-PJIZGREPSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-17(2)25-24(29)19(4)23-13-12-22(31-23)15-18(3)28-16-20(26-27-28)9-8-14-30-21-10-6-5-7-11-21/h5-7,10-11,16-19,22-23H,12-15H2,1-4H3,(H,25,29)/t18-,19-,22+,23-/m1/s1.
What are the key properties of (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide?
(2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide has a molecular weight of 424.55 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,5S)-5-[(2R)-2-[4-(3-phenoxyprop-1-ynyl)triazol-1-yl]propyl]oxolan-2-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 44567796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).